GENERAL INFO

Title: 000093522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -836.826642378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5117 -1.3704 0.2864 3.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8963 -104.4193 -100.7569 -30.6527 8.3844 0.4248

JOB |

Energies

Energy Value Units
SCF Done: -836.826630776 Eh
Zero-point correction 0.239306 Eh
Thermal correction to Energy 0.256858 Eh
Thermal correction to Enthalpy 0.257802 Eh
Thermal correction to Gibbs Free Energy 0.190825 Eh
Sum of electronic and zero-point Energies -836.587325 Eh
Sum of electronic and thermal Energies -836.569773 Eh
Sum of electronic and thermal Enthalpies -836.568829 Eh
Sum of electronic and thermal Free Energies -836.635806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4954 -1.4288 -0.1845 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2195 -105.0883 -100.5876 31.0512 6.7109 0.0096

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